7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C23H27Cl2N7O — CID 134142167

IUPAC7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(Nc3cccc(N(CCCl)CCCl)c3)cc(CN3CCC(O)CC3)nc12
InChIInChI=1S/C23H27Cl2N7O/c24-6-10-31(11-7-25)20-3-1-2-18(12-20)28-22-13-19(16-30-8-4-21(33)5-9-30)29-23-17(14-26)15-27-32(22)23/h1-3,12-13,15,21,28,33H,4-11,16H2
InChIKeyFYQTXZAOKGXXMT-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.59
Rot. Bonds9

About 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 134142167) has the molecular formula C23H27Cl2N7O and a molecular weight of 488.42 g/mol. Its IUPAC name is 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID134142167
Molecular FormulaC23H27Cl2N7O
Molecular Weight488.42 g/mol
Exact Mass487.17
IUPAC Name7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(Nc3cccc(N(CCCl)CCCl)c3)cc(CN3CCC(O)CC3)nc12
InChIInChI=1S/C23H27Cl2N7O/c24-6-10-31(11-7-25)20-3-1-2-18(12-20)28-22-13-19(16-30-8-4-21(33)5-9-30)29-23-17(14-26)15-27-32(22)23/h1-3,12-13,15,21,28,33H,4-11,16H2
InChIKeyFYQTXZAOKGXXMT-UHFFFAOYSA-N
XLogP3.59
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 134142167) is 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c(Nc3cccc(N(CCCl)CCCl)c3)cc(CN3CCC(O)CC3)nc12.
What is the InChIKey of 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FYQTXZAOKGXXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O/c24-6-10-31(11-7-25)20-3-1-2-18(12-20)28-22-13-19(16-30-8-4-21(33)5-9-30)29-23-17(14-26)15-27-32(22)23/h1-3,12-13,15,21,28,33H,4-11,16H2.
What are the key properties of 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 488.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[bis(2-chloroethyl)amino]anilino]-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134142167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).